N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide

C28H39N5O — CID 176625238

About N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide

N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide (PubChem CID 176625238) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
• PubChem CID: 176625238
• Molecular Formula: C28H39N5O
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.32
• IUPAC Name: N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
• SMILES: Cc1cc2ncc3c(n2n1)C(C)CCN3c1ccc([C@H](N(C)C(=O)C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C28H39N5O/c1-18-14-15-32(22-17-29-23-16-19(2)30-33(23)24(18)22)21-12-10-20(11-13-21)25(27(3,4)5)31(9)26(34)28(6,7)8/h10-13,16-18,25H,14-15H2,1-9H3/t18?,25-/m0/s1
• InChIKey: PNYZEJQQKVIMAB-LYIYLXCWSA-N
• XLogP: 6.27
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide?

The IUPAC name of N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide (CID 176625238) is N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide.

What is the SMILES notation for N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide?

The canonical SMILES for N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide is Cc1cc2ncc3c(n2n1)C(C)CCN3c1ccc([C@H](N(C)C(=O)C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide?

The InChIKey is PNYZEJQQKVIMAB-LYIYLXCWSA-N. The full InChI is InChI=1S/C28H39N5O/c1-18-14-15-32(22-17-29-23-16-19(2)30-33(23)24(18)22)21-12-10-20(11-13-21)25(27(3,4)5)31(9)26(34)28(6,7)8/h10-13,16-18,25H,14-15H2,1-9H3/t18?,25-/m0/s1.

What are the key properties of N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide?

N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide has a molecular weight of 461.65 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 176625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).